1-ethyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-13-propyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5,8-tetraene-5-carboxamide

C27H34N2O2 — CID 77137763

IUPAC1-ethyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-13-propyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5,8-tetraene-5-carboxamide
SMILESCCCC1(O)CCC2(CC)c3ccc(C(=O)Nc4cccnc4C)cc3C=CCC2C1
InChIInChI=1S/C27H34N2O2/c1-4-13-26(31)14-15-27(5-2)22(18-26)9-6-8-20-17-21(11-12-23(20)27)25(30)29-24-10-7-16-28-19(24)3/h6-8,10-12,16-17,22,31H,4-5,9,13-15,18H2,1-3H3,(H,29,30)
InChIKeyXKEXZOMTRFKAPH-UHFFFAOYSA-N
MW418.58 g/mol
LogP6.04
Rot. Bonds5

About 1-ethyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-13-propyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5,8-tetraene-5-carboxamide

1-ethyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-13-propyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5,8-tetraene-5-carboxamide (PubChem CID 77137763) has the molecular formula C27H34N2O2 and a molecular weight of 418.58 g/mol. Its IUPAC name is 1-ethyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-13-propyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5,8-tetraene-5-carboxamide.

Molecular Properties

Compound Name1-ethyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-13-propyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5,8-tetraene-5-carboxamide
PubChem CID77137763
Molecular FormulaC27H34N2O2
Molecular Weight418.58 g/mol
Exact Mass418.26
IUPAC Name1-ethyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-13-propyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5,8-tetraene-5-carboxamide
SMILESCCCC1(O)CCC2(CC)c3ccc(C(=O)Nc4cccnc4C)cc3C=CCC2C1
InChIInChI=1S/C27H34N2O2/c1-4-13-26(31)14-15-27(5-2)22(18-26)9-6-8-20-17-21(11-12-23(20)27)25(30)29-24-10-7-16-28-19(24)3/h6-8,10-12,16-17,22,31H,4-5,9,13-15,18H2,1-3H3,(H,29,30)
InChIKeyXKEXZOMTRFKAPH-UHFFFAOYSA-N
XLogP6.04
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.58
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-13-propyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5,8-tetraene-5-carboxamide?
The IUPAC name of 1-ethyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-13-propyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5,8-tetraene-5-carboxamide (CID 77137763) is 1-ethyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-13-propyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5,8-tetraene-5-carboxamide.
What is the SMILES notation for 1-ethyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-13-propyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5,8-tetraene-5-carboxamide?
The canonical SMILES for 1-ethyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-13-propyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5,8-tetraene-5-carboxamide is CCCC1(O)CCC2(CC)c3ccc(C(=O)Nc4cccnc4C)cc3C=CCC2C1.
What is the InChIKey of 1-ethyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-13-propyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5,8-tetraene-5-carboxamide?
The InChIKey is XKEXZOMTRFKAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O2/c1-4-13-26(31)14-15-27(5-2)22(18-26)9-6-8-20-17-21(11-12-23(20)27)25(30)29-24-10-7-16-28-19(24)3/h6-8,10-12,16-17,22,31H,4-5,9,13-15,18H2,1-3H3,(H,29,30).
What are the key properties of 1-ethyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-13-propyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5,8-tetraene-5-carboxamide?
1-ethyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-13-propyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5,8-tetraene-5-carboxamide has a molecular weight of 418.58 g/mol, XLogP of 6.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-13-propyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5,8-tetraene-5-carboxamide is sourced from PubChem (CID 77137763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).